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CHEBI:222113 - Pacidamycin 6

ChEBI IDCHEBI:222113
ChEBI NamePacidamycin 6
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H48N10O12
Net Charge0
Average Mass860.882
Monoisotopic Mass860.34532
SMILESC[C@H](NC(=O)N[C@@H](Cc1cnc2ccccc12)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)nc2=O)O1)[C@H](C)N(C)C(=O)[C@H](Cc1cccc(O)c1)NC(=O)CN
InChIInChI=1S/C40H48N10O12/c1-20(44-39(60)46-29(38(58)59)15-23-18-42-27-10-5-4-9-26(23)27)34(55)48-33(35(56)43-19-25-16-30(52)37(62-25)50-12-11-31(53)47-40(50)61)21(2)49(3)36(57)28(45-32(54)17-41)14-22-7-6-8-24(51)13-22/h4-13,18-21,28-30,33,37,42,51-52H,14-17,41H2,1-3H3,(H,43,56)(H,45,54)(H,48,55)(H,58,59)(H2,44,46,60)(H,47,53,61)/b25-19-/t20-,21-,28-,29-,30+,33-,37+/m0/s1
InChIKeySCRSEAIGJNBLQH-PAQIWTBGSA-N
Species of MetaboliteComponentSourceComments
Streptomyces coeruleorubidus (ncbitaxon:116188) - PubMed (2498264)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pacidamycin 6 (CHEBI:222113) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid